[6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone

C21H18BrNO3S — CID 11704924

IUPAC[6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C(=O)C1CC1
InChIInChI=1S/C21H18BrNO3S/c1-12-19(21(24)14-3-4-14)20(17-11-15(22)7-10-18(17)23-12)13-5-8-16(9-6-13)27(2,25)26/h5-11,14H,3-4H2,1-2H3
InChIKeyFKXBPIXLHPEPTO-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.97
Rot. Bonds4

About [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone

[6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 11704924) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone
PubChem CID11704924
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC Name[6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C(=O)C1CC1
InChIInChI=1S/C21H18BrNO3S/c1-12-19(21(24)14-3-4-14)20(17-11-15(22)7-10-18(17)23-12)13-5-8-16(9-6-13)27(2,25)26/h5-11,14H,3-4H2,1-2H3
InChIKeyFKXBPIXLHPEPTO-UHFFFAOYSA-N
XLogP4.97
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone (CID 11704924) is [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone is Cc1nc2ccc(Br)cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C(=O)C1CC1.
What is the InChIKey of [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is FKXBPIXLHPEPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c1-12-19(21(24)14-3-4-14)20(17-11-15(22)7-10-18(17)23-12)13-5-8-16(9-6-13)27(2,25)26/h5-11,14H,3-4H2,1-2H3.
What are the key properties of [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone?
[6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 444.35 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 11704924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).